2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene

C54H64N14OS — CID 159307252

IUPAC2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene
SMILESCc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccn[nH]1.Cc1ccncn1.Cc1ccon1.Cc1nc2ccccc2[nH]1.Cc1ncccn1.Cc1nccs1
InChIInChI=1S/C8H8N2.C7H8.2C6H7N.3C5H6N2.C4H6N2.C4H5NO.C4H5NS/c1-6-9-7-4-2-3-5-8(7)10-6;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-4-2-3-5-6-4;1-4-2-3-6-5-4;1-4-5-2-3-6-4/h2-5H,1H3,(H,9,10);2-6H,1H3;2*2-5H,1H3;3*2-4H,1H3;2-3H,1H3,(H,5,6);2*2-3H,1H3
InChIKeyLCBNYZDPUHHLEH-UHFFFAOYSA-N
MW957.27 g/mol
LogP12.15
Rot. Bonds

About 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene

2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene (PubChem CID 159307252) has the molecular formula C54H64N14OS and a molecular weight of 957.27 g/mol. Its IUPAC name is 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene.

Molecular Properties

Compound Name2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene
PubChem CID159307252
Molecular FormulaC54H64N14OS
Molecular Weight957.27 g/mol
Exact Mass956.51
IUPAC Name2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene
SMILESCc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccn[nH]1.Cc1ccncn1.Cc1ccon1.Cc1nc2ccccc2[nH]1.Cc1ncccn1.Cc1nccs1
InChIInChI=1S/C8H8N2.C7H8.2C6H7N.3C5H6N2.C4H6N2.C4H5NO.C4H5NS/c1-6-9-7-4-2-3-5-8(7)10-6;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-4-2-3-5-6-4;1-4-2-3-6-5-4;1-4-5-2-3-6-4/h2-5H,1H3,(H,9,10);2-6H,1H3;2*2-5H,1H3;3*2-4H,1H3;2-3H,1H3,(H,5,6);2*2-3H,1H3
InChIKeyLCBNYZDPUHHLEH-UHFFFAOYSA-N
XLogP12.15
TPSA199.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.27
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene with MolForge

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Related Compounds

1-benzothiophene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;1H-indazole;2H-indene;1H-indole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,3-thiazole;thiophene
CID 157229700
ethane;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157263132
ethane;2-methyl-1H-benzimidazole;6-methyl-1H-benzimidazole;6-methyl-1H-indazole;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;3-methylpyridine;5-methylpyrimidine;2-methyl-1,3,4-thiadiazole
CID 157271812
1,3-benzothiazole;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;1H-indazole;2H-indene;1H-indole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,3-thiazole;thiophene
CID 157483972
2-methyl-1,3-benzothiazole;1-methylimidazole;2-methylnaphthalene;3-methyl-1,2-oxazole;2-methyl-1-oxidopyridin-1-ium;2-methylpyrazine;4-methyl-1H-pyrazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;2-methyl-1,3,4-thiadiazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole
CID 157757039
ethane;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157879602
2-tert-butyl-4-ethyl-1,3-thiazole;3-tert-butyl-5-(fluoromethyl)-1,2-oxazole;5-tert-butyl-1H-imidazole;4-tert-butyl-1-methylimidazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);3-tert-butyl-4-methyl-1,2-oxazole;tris(3-tert-butyl-5-methyl-1,2-oxazole);5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;4-fluoro-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-yl-4H-imidazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine
CID 157905791
bis(2-methylpropane);5-propan-2-yl-1,2-dihydropyrazol-3-one;5-propan-2-yl-1H-imidazole;3-propan-2-yl-2H-indazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyrazolo[1,5-a]pyrimidine;2-propan-2-yl-1H-pyrrole;4-propan-2-yl-1,3-thiazole;4-propan-2-yl-2H-triazole;pyrazine;pyridine
CID 158340044
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;2-methyl-3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine
CID 158398925
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 158452445
5-tert-butyl-1H-imidazole;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(4-tert-butyl-2H-triazole);1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butyl-1,3-thiazole;hexakis(2-methylpropane)
CID 158455588
ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 158544391

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene?
The IUPAC name of 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene (CID 159307252) is 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene.
What is the SMILES notation for 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene?
The canonical SMILES for 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene is Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccn[nH]1.Cc1ccncn1.Cc1ccon1.Cc1nc2ccccc2[nH]1.Cc1ncccn1.Cc1nccs1.
What is the InChIKey of 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene?
The InChIKey is LCBNYZDPUHHLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C7H8.2C6H7N.3C5H6N2.C4H6N2.C4H5NO.C4H5NS/c1-6-9-7-4-2-3-5-8(7)10-6;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-4-2-3-5-6-4;1-4-2-3-6-5-4;1-4-5-2-3-6-4/h2-5H,1H3,(H,9,10);2-6H,1H3;2*2-5H,1H3;3*2-4H,1H3;2-3H,1H3,(H,5,6);2*2-3H,1H3.
What are the key properties of 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene?
2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene has a molecular weight of 957.27 g/mol, XLogP of 12.15, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-benzimidazole;3-methyl-1,2-oxazole;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;2-methyl-1,3-thiazole;toluene is sourced from PubChem (CID 159307252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).